N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine

C16H26BrNS — CID 81028976

IUPACN-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(CC)CC1c1cscc1Br
InChIInChI=1S/C16H26BrNS/c1-3-7-18-9-13-6-5-12(4-2)8-14(13)15-10-19-11-16(15)17/h10-14,18H,3-9H2,1-2H3
InChIKeyFJGKDTZKCZRNKN-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.42
Rot. Bonds6

About N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine

N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine (PubChem CID 81028976) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine
PubChem CID81028976
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC NameN-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(CC)CC1c1cscc1Br
InChIInChI=1S/C16H26BrNS/c1-3-7-18-9-13-6-5-12(4-2)8-14(13)15-10-19-11-16(15)17/h10-14,18H,3-9H2,1-2H3
InChIKeyFJGKDTZKCZRNKN-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-bromothiophen-3-yl)-4-propan-2-ylcyclohexyl]methyl]-2-methylpropan-1-amine
CID 81026302
N-[[2-(furan-3-yl)-4-propylcyclohexyl]methyl]propan-1-amine
CID 81029610
N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 106647015
N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031360
3-(4-bromothiophen-3-yl)-N-propylcycloheptan-1-amine
CID 79601274
1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 106763857
N-[[2-(2,5-dimethylphenyl)-4-ethylcyclohexyl]methyl]cyclopropanamine
CID 81032528
N-[[2-(3-bromofuran-2-yl)cyclopentyl]methyl]propan-1-amine
CID 81033199
N-[[4-ethyl-2-(propoxymethyl)cyclohexyl]methyl]propan-1-amine
CID 81029863
N-[[2-(2,3-dihydro-1-benzofuran-7-yl)-4-ethylcyclohexyl]methyl]ethanamine
CID 114747650
N-[[4-ethyl-2-(4-methyl-3-pyridinyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81032734
N-[[2-[(3-bromothiophen-2-yl)methyl]-4-ethylcyclohexyl]methyl]-2-methylpropan-1-amine
CID 81034192

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine (CID 81028976) is N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(CC)CC1c1cscc1Br.
What is the InChIKey of N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine?
The InChIKey is FJGKDTZKCZRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-3-7-18-9-13-6-5-12(4-2)8-14(13)15-10-19-11-16(15)17/h10-14,18H,3-9H2,1-2H3.
What are the key properties of N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine?
N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromothiophen-3-yl)-4-ethylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).